4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile

C29H25F2N — CID 139851298

IUPAC4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
SMILESC=CCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C29H25F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,8,12-18,20,22H,1,3-6,9-10H2
InChIKeyFUCSMRZOJBPSMC-UHFFFAOYSA-N
MW425.52 g/mol
LogP7.63
Rot. Bonds4

About 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile

4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile (PubChem CID 139851298) has the molecular formula C29H25F2N and a molecular weight of 425.52 g/mol. Its IUPAC name is 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
PubChem CID139851298
Molecular FormulaC29H25F2N
Molecular Weight425.52 g/mol
Exact Mass425.20
IUPAC Name4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
SMILESC=CCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C29H25F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,8,12-18,20,22H,1,3-6,9-10H2
InChIKeyFUCSMRZOJBPSMC-UHFFFAOYSA-N
XLogP7.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
2-[2-(4-but-3-enylphenyl)ethynyl]-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139876914
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851065
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139877377
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile (CID 139851298) is 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile is C=CCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C#N)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
The InChIKey is FUCSMRZOJBPSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,8,12-18,20,22H,1,3-6,9-10H2.
What are the key properties of 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile?
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile has a molecular weight of 425.52 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).